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SIRT2-IN-9

CAT: 0607-BA4518-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0607-BA4518-5Size:5 mg
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CAS Number
522650-91-5
Form
A solid
Molecular Formula
C21H22N6OS2
Molecular Weight
438.57
Shipping Conditions
Blue ice
Storage Conditions
4°C, protect from light.

Chemical Information

Sirt2-IN-9
CAS Number522650-91-5
PubChem CID2938199
IUPAC Name2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
Molecular FormulaC21H22N6OS2
Molecular Weight438.6
XLogP4.1
Topological Polar Surface Area139
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity612
SMILES
CCCN1C2=CC=CC=C2C3=C1N=C(N=N3)SCC(=O)NC4=NC5=C(S4)CCCC5
InChI
InChI=1S/C21H22N6OS2/c1-2-11-27-15-9-5-3-7-13(15)18-19(27)24-21(26-25-18)29-12-17(28)23-20-22-14-8-4-6-10-16(14)30-20/h3,5,7,9H,2,4,6,8,10-12H2,1H3,(H,22,23,28)
InChIKey
CTCRADJXWVDTGQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Sirt2-IN-9
CAS: 522650-91-5
CID: 2938199
Formula: C21H22N6OS2
MW: 438.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight438.6
XLogP34.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass438.12965169
Monoisotopic Mass438.12965169
Topological Polar Surface Area139 Ų
Heavy Atom Count30
Formal Charge0
Complexity612
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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